N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine

C57H67N3 — CID 163672358

About N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine

N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine (PubChem CID 163672358) has the molecular formula C57H67N3 and a molecular weight of 794.18 g/mol. Its IUPAC name is N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine.

Molecular Properties

• Compound Name: N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine
• PubChem CID: 163672358
• Molecular Formula: C57H67N3
• Molecular Weight: 794.18 g/mol
• Exact Mass: 793.53
• IUPAC Name: N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine
• SMILES: CCC1=C(N(C2=NC(C3CC=CCC3)C3C=CCCC3N2)C2=C(CC)C3C4=C(CCC=C4)C(C4=CCCC=C4)C3C3=C2C(C2C=CC=CC2)=CC2C=CCCC32)CCC=C1
• InChI: InChI=1S/C57H67N3/c1-3-37-22-15-21-35-49(37)60(57-58-48-34-20-19-33-46(48)55(59-57)40-27-12-7-13-28-40)56-42(4-2)51-45-32-18-17-31-44(45)50(39-25-10-6-11-26-39)54(51)52-43-30-16-14-29-41(43)36-47(53(52)56)38-23-8-5-9-24-38/h5,7-10,12,14-15,18-19,22-23,25-26,29,32-33,36,38,40-41,43,46,48,50-51,54-55H,3-4,6,11,13,16-17,20-21,24,27-28,30-31,34-35H2,1-2H3,(H,58,59)
• InChIKey: JDRCNVQYXRIOBW-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.18
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine?

The IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine (CID 163672358) is N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine.

What is the SMILES notation for N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine?

The canonical SMILES for N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine is CCC1=C(N(C2=NC(C3CC=CCC3)C3C=CCCC3N2)C2=C(CC)C3C4=C(CCC=C4)C(C4=CCCC=C4)C3C3=C2C(C2C=CC=CC2)=CC2C=CCCC32)CCC=C1.

What is the InChIKey of N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine?

The InChIKey is JDRCNVQYXRIOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N3/c1-3-37-22-15-21-35-49(37)60(57-58-48-34-20-19-33-46(48)55(59-57)40-27-12-7-13-28-40)56-42(4-2)51-45-32-18-17-31-44(45)50(39-25-10-6-11-26-39)54(51)52-43-30-16-14-29-41(43)36-47(53(52)56)38-23-8-5-9-24-38/h5,7-10,12,14-15,18-19,22-23,25-26,29,32-33,36,38,40-41,43,46,48,50-51,54-55H,3-4,6,11,13,16-17,20-21,24,27-28,30-31,34-35H2,1-2H3,(H,58,59).

What are the key properties of N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine?

N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine has a molecular weight of 794.18 g/mol, XLogP of 13.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine is sourced from PubChem (CID 163672358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).